2-amino-3-[5-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]thiophen-2-yl]propanoic acid

C28H22N4O3S — CID 59334129

IUPAC2-amino-3-[5-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]thiophen-2-yl]propanoic acid
SMILESNC(Cc1ccc(-c2cccc3c2-c2ccccc2C3NC(=O)c2ccnc3[nH]ccc23)s1)C(=O)O
InChIInChI=1S/C28H22N4O3S/c29-22(28(34)35)14-15-8-9-23(36-15)20-6-3-7-21-24(20)16-4-1-2-5-17(16)25(21)32-27(33)19-11-13-31-26-18(19)10-12-30-26/h1-13,22,25H,14,29H2,(H,30,31)(H,32,33)(H,34,35)
InChIKeyLZOXOBRCMGJPQM-UHFFFAOYSA-N
MW494.58 g/mol
LogP4.75
Rot. Bonds6

About 2-amino-3-[5-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]thiophen-2-yl]propanoic acid

2-amino-3-[5-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]thiophen-2-yl]propanoic acid (PubChem CID 59334129) has the molecular formula C28H22N4O3S and a molecular weight of 494.58 g/mol. Its IUPAC name is 2-amino-3-[5-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]thiophen-2-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[5-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]thiophen-2-yl]propanoic acid
PubChem CID59334129
Molecular FormulaC28H22N4O3S
Molecular Weight494.58 g/mol
Exact Mass494.14
IUPAC Name2-amino-3-[5-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]thiophen-2-yl]propanoic acid
SMILESNC(Cc1ccc(-c2cccc3c2-c2ccccc2C3NC(=O)c2ccnc3[nH]ccc23)s1)C(=O)O
InChIInChI=1S/C28H22N4O3S/c29-22(28(34)35)14-15-8-9-23(36-15)20-6-3-7-21-24(20)16-4-1-2-5-17(16)25(21)32-27(33)19-11-13-31-26-18(19)10-12-30-26/h1-13,22,25H,14,29H2,(H,30,31)(H,32,33)(H,34,35)
InChIKeyLZOXOBRCMGJPQM-UHFFFAOYSA-N
XLogP4.75
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[5-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]thiophen-2-yl]propanoic acid?
The IUPAC name of 2-amino-3-[5-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]thiophen-2-yl]propanoic acid (CID 59334129) is 2-amino-3-[5-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]thiophen-2-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[5-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]thiophen-2-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[5-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]thiophen-2-yl]propanoic acid is NC(Cc1ccc(-c2cccc3c2-c2ccccc2C3NC(=O)c2ccnc3[nH]ccc23)s1)C(=O)O.
What is the InChIKey of 2-amino-3-[5-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]thiophen-2-yl]propanoic acid?
The InChIKey is LZOXOBRCMGJPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O3S/c29-22(28(34)35)14-15-8-9-23(36-15)20-6-3-7-21-24(20)16-4-1-2-5-17(16)25(21)32-27(33)19-11-13-31-26-18(19)10-12-30-26/h1-13,22,25H,14,29H2,(H,30,31)(H,32,33)(H,34,35).
What are the key properties of 2-amino-3-[5-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]thiophen-2-yl]propanoic acid?
2-amino-3-[5-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]thiophen-2-yl]propanoic acid has a molecular weight of 494.58 g/mol, XLogP of 4.75, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[5-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]thiophen-2-yl]propanoic acid is sourced from PubChem (CID 59334129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).